
 CHEMBL452925

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.8985    0.0022   -3.3489 C   0  0  0  0  0
   -0.0090    0.0608   -2.1915 N   0  0  0  0  0
    0.6576   -1.2372   -1.9479 C   0  0  0  0  0
    1.7397   -1.6349   -2.9790 C   0  0  0  0  0
    2.7102   -0.5492   -3.1723 N   0  0  0  0  0
    2.1361    0.7862   -3.3901 C   0  0  0  0  0
    1.0321    1.0990   -2.3529 C   0  0  0  0  0
    3.7570   -0.8596   -4.0431 C   0  0  0  0  0
    3.9875   -2.1416   -4.3551 N   0  0  0  0  0
    4.9995   -2.4312   -5.1743 C   0  0  0  0  0
    5.8292   -1.4531   -5.7278 C   0  0  0  0  0
    6.8966   -1.8357   -6.5803 C   0  0  0  0  0
    7.1115   -3.1764   -6.8797 C   0  0  0  0  0
    6.2823   -4.1477   -6.3372 C   0  0  0  0  0
    5.2387   -3.7641   -5.4895 C   0  0  0  0  0
    8.4019   -3.6311   -7.9198 Cl  0  0  0  0  0
    5.5188   -0.1379   -5.3614 C   0  0  0  0  0
    4.5056    0.1419   -4.5251 N   0  0  0  0  0
    6.3044    0.9263   -5.8539 N   0  0  0  0  0
    5.8899    2.2503   -5.3906 C   0  0  0  0  0
    6.7119    3.3486   -5.9764 C   0  0  0  0  0
    7.8922    3.9540   -5.5968 C   0  0  0  0  0
    8.1642    4.9440   -6.5715 C   0  0  0  0  0
    7.1396    4.8739   -7.4857 C   0  0  0  0  0
    6.2555    3.9041   -7.1373 O   0  0  0  0  0
   -1.4106    0.9617   -3.4829 H   0  0  0  0  0
   -1.6811   -0.7478   -3.1882 H   0  0  0  0  0
   -0.3836   -0.2402   -4.2839 H   0  0  0  0  0
   -0.0917   -2.0351   -1.8771 H   0  0  0  0  0
    1.1276   -1.1869   -0.9565 H   0  0  0  0  0
    2.2382   -2.5349   -2.5968 H   0  0  0  0  0
    1.2610   -1.8931   -3.9326 H   0  0  0  0  0
    2.9038    1.5635   -3.2888 H   0  0  0  0  0
    1.7187    0.8568   -4.4029 H   0  0  0  0  0
    1.5101    1.2427   -1.3747 H   0  0  0  0  0
    0.5658    2.0621   -2.5951 H   0  0  0  0  0
    7.5615   -1.0817   -6.9945 H   0  0  0  0  0
    6.4385   -5.2001   -6.5591 H   0  0  0  0  0
    4.5952   -4.5289   -5.0592 H   0  0  0  0  0
    6.3175    0.8978   -6.8698 H   0  0  0  0  0
    5.9773    2.3072   -4.2977 H   0  0  0  0  0
    4.8393    2.4355   -5.6514 H   0  0  0  0  0
    8.4795    3.7067   -4.7231 H   0  0  0  0  0
    9.0040    5.6235   -6.6056 H   0  0  0  0  0
    6.9062    5.4150   -8.3920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL452925

>  <PubChem CID>
25178345

>  <Formula>
C18H20ClN5O

>  <Molecular Weight>
357.842000

>  <IUPAC Name>
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC=CO4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C18H20ClN5O/c1-23-6-8-24(9-7-23)18-21-16-5-4-13(19)11-15(16)17(22-18)20-12-14-3-2-10-25-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22)

>  <InChI Key>
BKGSNELMPDFQCW-UHFFFAOYSA-N

